Interfaces

Interfacing PySCF with other software packages further extends its capabilities. The programs listed in this chapter are not necessary for running PySCF and may require special requirements for installations, additional licences, etc.

• dftd3 — DFT with D3 dispersion correction
• geomopt — Geometry optimization
• dmrgscf — DMRG and DMRG-SCF/CASSCF
• fciqmcscf — Full configuration interaction quantum Monte Carlo (FCIQMC)
• cornell_shci — Semistochastic heat-bath configuration interaction (SHCI)
• shciscf — Semistochastic heat bath configuration interaction (SHCI)
• icmpspt — Internal-contracted MPS perturbation method
• nao — Numerical Atomic Orbitals